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NEW!Rediscover blockbuster drugs with quantum software!

The study is aimed to demonstrate Quantum software abilities in identifying drug candidates on the early stages of drug discovery. You can find calculations on 6 blockbuster drugs with known and reliable 3D structures of disease targets. All the drugs were docked by Quantum (v.3.2.3) in order to confirm the experimental binding affinities and the positions within the binding pockets of the target proteins.

Comparison of the experimental free binding energy and those found by Quantum 3.2 docking algorithm.

The figure above demonstrates the correlation between experimental and calculated by Quantum 3.2 values of the binding constants for more than 900 protein-ligand complexes. The binding constant, pKd, is the negative logarithm of the inhibition constant Ki.

The table below contains (in the horizontal order):

the protein-ligand complex number and id
the experimental and
calculated values of the energy for a given protein-ligand complex identified by its PDB code
the absolute value of the calculation error
the rank of the conformer matching the experimental position

N	PDB	"E exp."	"E calc."	"Abs. error."	Conformer
	ID	kJ/M	kJ/M	kJ/M
1	1e34	-16.9	-10.6	6.2	4
2	1e37	-21.7	-18.7	2.9	12
3	1e96	-32.6	-49.4	16.8	1
4	1a07	-22.8	-28.3	5.5	11
5	1A0Q	-44.3	-28.5	15.8	1
6	1a1b	-36.5	-40.5	4.0	1
7	1a1c	-36.5	-32.2	4.3	11
8	1a1e	-28.5	-26.5	2.0	9
9	1a46	-32.5	-39.6	7.1	1
10	1a4g	-49.9	-53.6	3.7	1
11	1a4k	-46.8	-43.9	2.9	1
12	1a50	-37.8	-36.2	1.6	1
13	1a5g	-57.9	-46.6	11.3	1
14	1A8T	-34.0	-39.5	5.6	3
15	1A9U	-42.9	-43.0	0.1	8
16	1aaq	-49.2	-41.5	7.6	4
17	1abe	-40.1	-38.5	1.6	1
18	1abf	-31.0	-36.2	5.2	1
19	1acj	-42.7	-45.5	2.8	1
20	1acm	-43.2	-32.2	10.9	3
21	1adb	-48.0	-51.7	3.7	4
22	1add	-38.5	-51.9	13.5	1
23	1adf	-26.1	-55.6	29.5	7
24	1af2	-17.7	-23.4	5.7	3
25	1ai4	-14.6	-21.4	6.8	1
26	1ai5	-21.8	-25.3	3.5	2
27	1ai6	-23.2	-25.8	2.5	1
28	1AI7	-23.9	-27.7	3.8	1
29	1aj7	-22.6	-38.1	15.4	1
30	1AJN	-15.4	-21.3	5.8	2
31	1AJP	-13.1	-21.1	8.0	1
32	1AJQ	-25.2	-19.0	6.3	1
33	1AJV	-45.2	-54.6	9.4	2
34	1AJX	-46.4	-51.9	5.6	5
35	1akd	-32.7	-35.7	3.0	1
36	1AKR	-53.2	-49.1	4.1	1
37	1AKT	-49.8	-50.5	0.7	1
38	1AKU	-35.9	-42.2	6.3	1
39	1AKV	-67.9	-52.0	15.8	1
40	1AKW	-50.3	-50.9	0.7	1
41	1AM1	-22.7	-29.0	6.3	4
42	1AMW	-26.6	-26.4	0.2	3
43	1anf	-31.1	-35.6	4.5	2
44	1apb	-33.3	-33.3	0.1	1
45	1apt	-55.1	-36.2	18.9	1
46	1apu	-45.1	-31.2	13.9	1
47	1apv	-52.7	-28.9	23.8	1
48	1apw	-46.8	-29.1	17.8	2
49	1AQ1	-47.8	-61.8	14.0	1
50	1atl	-36.8	-26.0	10.8	1
51	1AU0	-44.9	-22.4	22.5	11
52	1AU3	-42.0	-33.7	8.4	5
53	1AU4	-51.2	-25.9	25.4	8
54	1AZL	-50.5	-49.4	1.1	1
55	1azm	-35.4	-16.6	18.8	2
56	1b05	-41.7	-45.5	3.8	5
57	1b0h	-39.2	-62.9	23.7	2
58	1B11	-43.3	-31.5	11.8	6
59	1b14	-44.5	-44.6	0.1	3
60	1b1h	-41.3	-54.5	13.1	6
61	1b2h	-26.6	-55.0	28.5	1
62	1b32	-41.5	-49.4	7.9	2
63	1b3f	-40.3	-47.3	7.0	1
64	1b3g	-39.2	-49.1	9.9	4
65	1b3h	-36.3	-54.4	18.0	2
66	1b3l	-34.5	-30.0	4.5	3
67	1b40	-42.6	-47.5	4.9	4
68	1b46	-30.9	-51.0	20.1	2
69	1b4h	-31.9	-51.9	20.0	4
70	1b4z	-30.6	-42.2	11.6	3
71	1b51	-43.1	-43.2	0.1	4
72	1b52	-41.7	-45.7	4.0	5
73	1b58	-38.6	-54.9	16.3	4
74	1b5g	-45.6	-49.9	4.3	4
75	1b5h	-35.2	-43.5	8.4	4
76	1b5i	-41.3	-47.1	5.9	3
77	1b5j	-43.5	-49.4	6.0	2
78	1b6h	-45.9	-47.8	2.0	2
79	1B74	-7.6	0.9	8.5	5
80	1b7h	-47.3	-52.6	5.3	3
81	1B8N	-61.6	-47.2	14.5	1
82	1B8O	-62.3	-33.0	29.3	1
83	1B8Y	-46.0	-53.6	7.6	1
84	1b9j	-34.9	-49.2	14.3	3
85	1b9s	-18.6	-21.7	3.0	2
86	1b9t	-29.8	-46.0	16.1	1
87	1b9v	-21.4	-41.2	19.8	1
88	1ba8	-52.7	-37.4	15.2	1
89	1bap	-39.2	-37.6	1.6	1
90	1bb0	-47.7	-33.5	14.2	1
91	1bcd	-22.3	-28.6	6.3	2
92	1bcu	-28.5	-49.3	20.7	3
93	1bfv	-41.0	-60.4	19.4	1
94	1BGO	-49.5	-31.8	17.8	1
95	1BGQ	-50.2	-40.1	10.1	1
96	1bhf	-25.0	-41.8	16.8	7
97	1BIO	-32.4	-35.1	2.6	4
98	1bit	-23.4	-38.1	14.7	2
99	1BIW	-40.9	-16.3	24.7	2
100	1bji	-50.9	-44.5	6.5	1
101	1BKM	-33.7	-34.9	1.3	2
102	1BL6	-39.8	-42.7	2.9	6
103	1BL7	-45.2	-45.2	0.0	8
104	1bll	-38.2	-27.8	10.4	6
105	1BMK	-44.5	-44.2	0.3	7
106	1bmn	-49.4	-61.9	12.5	2
107	1BMQ	-43.5	-39.1	4.4	1
108	1bnw	-51.8	-37.0	14.8	8
109	1BQ4	-30.6	-59.7	29.1	1
110	1BQM	-43.0	-34.7	8.3	1
111	1BQN	-36.4	-37.2	0.8	1
112	1BQO	-45.3	-38.8	6.6	4
113	1BR5	-15.8	-28.5	12.7	3
114	1BR6	-18.9	-31.4	12.5	5
115	1bra	-10.4	-37.1	26.7	2
116	1brp	-39.9	-27.4	12.6	1
117	1BSJ	-26.0	-24.3	1.7	2
118	1BSK	-24.1	-27.6	3.5	1
119	1BV7	-54.5	-66.3	11.9	2
120	1BV9	-52.5	-59.1	6.6	2
121	1bvg	-56.0	-50.2	5.8	1
122	1BWA	-44.5	-62.9	18.3	2
123	1bxq	-43.2	-42.1	1.1	1
124	1byb	-79.4	-64.8	14.6	2
125	1byg	-56.6	-52.3	4.3	1
126	1BZC	-28.8	-42.9	14.1	1
127	1BZJ	-27.3	-43.1	15.8	1
128	1bzm	-34.4	-26.7	7.7	3
129	1BZS	-46.9	-54.5	7.7	1
130	1c29	-37.0	-35.3	1.8	3
131	1C3I	-34.0	-42.0	8.0	1
132	1C5C	-40.8	-45.5	4.7	1
133	1c5n	-27.5	-37.7	10.2	2
134	1c5x	-38.1	-47.4	9.3	1
135	1C6Y	-55.7	-53.0	2.7	1
136	1C83	-28.4	-36.4	8.0	1
137	1C84	-29.3	-38.7	9.4	1
138	1C85	-27.2	-31.7	4.6	1
139	1C86	-27.5	-36.5	9.0	2
140	1C87	-24.6	-37.4	12.7	2
141	1C88	-31.0	-35.6	4.6	1
142	1c9d	-36.9	-33.5	3.4	4
143	1cbs	-41.1	-30.0	11.1	1
144	1cbx	-36.2	-38.5	2.2	2
145	1cdg	-13.8	-17.3	3.4	1
146	1CE5	-27.7	-38.1	10.4	3
147	1CET	-16.9	-19.8	2.9	2
148	1cf8	-34.4	-44.4	10.0	2
149	1cfv	-46.8	-60.6	13.8	1
150	1cil	-53.8	-47.6	6.2	6
151	1cim	-50.3	-44.5	5.9	1
152	1cin	-49.8	-40.4	9.4	2
153	1CIZ	-43.6	-55.8	12.2	2
154	1ckp	-46.9	-31.2	15.8	8
155	1cla	-30.9	-12.2	18.7	9
156	1cnw	-45.2	-18.9	26.3	2
157	1cnx	-43.1	-20.8	22.3	3
158	1cny	-45.9	-29.9	16.0	14
159	1com	-22.8	-41.3	18.5	1
160	1cpi	-43.4	-54.7	11.4	3
161	1cps	-38.0	-39.2	1.2	1
162	1cqp	-27.7	-27.1	0.6	1
163	1csc	-41.6	-64.1	22.5	1
164	1ctr	-24.5	-31.1	6.7	1
165	1ctt	-25.8	-31.5	5.7	7
166	1ctu	-69.8	-31.9	37.9	1
167	1cvu	-45.1	-35.6	9.5	6
168	1cw2	-36.0	-19.6	16.4	1
169	1cx2	-45.8	-50.4	4.6	1
170	1cx9	-39.5	-26.8	12.7	2
171	1d3d	-51.9	-64.7	12.8	9
172	1d3h	-25.1	-33.8	8.7	6
173	1d3p	-42.1	-66.2	24.1	6
174	1d3q	-38.3	-61.5	23.3	9
175	1d3t	-32.9	-55.9	23.0	8
176	1d4p	-36.0	-47.6	11.7	5
177	1D4S	-52.7	-53.4	0.7	2
178	1D4Y	-65.0	-50.4	14.6	2
179	1D5R	-10.7	-24.0	13.3	1
180	1D8F	-45.4	-42.9	2.5	7
181	1D8M	-49.8	-36.3	13.5	8
182	1DAR	-29.0	-20.3	8.7	3
183	1DB1	-54.2	-48.1	6.2	1
184	1dbb	-51.4	-48.8	2.6	1
185	1dbj	-44.9	-47.1	2.2	1
186	1dbk	-46.2	-48.6	2.4	1
187	1dbm	-53.9	-55.1	1.2	1
188	1dds	-48.6	-37.2	11.4	2
189	1dhf	-42.2	-42.2	0.0	1
190	1DI8	-35.1	-34.3	0.8	4
191	1DI9	-31.1	-37.7	6.6	6
192	1did	-20.3	-36.4	16.2	4
193	1die	-12.2	-41.7	29.5	4
194	1dih	-33.6	-56.3	22.7	1
195	1dl7	-37.7	-31.7	6.0	4
196	1dmp	-54.5	-66.9	12.4	2
197	1dmy	-42.3	-23.0	19.2	1
198	1dog	-23.5	-21.6	1.9	2
199	1doh	-44.5	-44.2	0.3	3
200	1dr1	-32.6	-35.7	3.1	1
201	1drf	-42.5	-43.6	1.2	1
202	1DUD	-28.3	-17.8	10.4	12
203	1dwb	-17.1	-43.3	26.2	4
204	1dwc	-43.3	-42.1	1.2	3
205	1dwd	-46.6	-53.3	6.7	1
206	1dy9	-43.2	-27.4	15.8	13
207	1e7u	-52.7	-41.3	11.4	2
208	1eap	-35.4	-42.8	7.4	1
209	1eas	-45.3	-30.1	15.2	13
210	1eat	-45.8	-41.9	3.9	8
211	1ebg	-61.8	-24.8	37.0	1
212	1ECV	-28.4	-32.5	4.1	2
213	1eed	-28.0	-39.4	11.4	1
214	1EFY	-48.2	-45.0	3.2	1
215	1EJN	-32.9	-36.8	3.9	1
216	1eko	-40.8	-39.1	1.7	8
217	1el3	-40.8	-42.5	1.7	6
218	1ela	-39.0	-32.5	6.5	1
219	1elb	-40.8	-42.8	1.9	4
220	1elc	-40.8	-28.1	12.7	4
221	1eld	-38.2	-24.0	14.3	5
222	1ele	-40.1	-32.1	8.0	4
223	1enu	-29.7	-30.4	0.6	1
224	1EOC	-35.4	-26.4	9.0	2
225	1EOU	-43.6	-41.8	1.8	11
226	1epo	-46.6	-36.6	10.0	1
227	1epp	-41.9	-46.5	4.6	1
228	1etr	-45.2	-46.6	1.4	1
229	1ets	-49.9	-51.0	1.0	1
230	1ett	-36.2	-53.1	16.9	1
231	1EX8	-37.1	-42.6	5.5	8
232	1exw	-22.3	-14.2	8.0	1
233	1EZQ	-53.0	-52.7	0.3	1
234	1F0Q	-35.1	-53.4	18.2	1
235	1f0r	-44.8	-52.6	7.7	1
236	1F0R	-44.9	-50.9	6.1	1
237	1F0S	-45.4	-44.1	1.3	2
238	1F0T	-35.1	-43.8	8.7	2
239	1F0U	-41.9	-46.9	5.0	2
240	1F2O	-11.2	-19.0	7.8	1
241	1F2P	-11.1	-27.4	16.3	1
242	1F3E	-39.2	-33.5	5.7	3
243	1F4X	-32.7	-17.7	15.1	1
244	1f4y	-35.6	-35.6	0.0	8
245	1F57	-33.0	-24.3	8.7	2
246	1F5L	-30.9	-33.1	2.2	2
247	1F9G	-7.5	-28.5	21.0	3
248	1FAO	-43.2	-29.7	13.5	1
249	1fax	-42.2	-67.2	25.0	1
250	1fbc	-36.6	-26.9	9.7	2
251	1fbf	-35.1	-24.5	10.6	4
252	1FBM	-36.4	-9.9	26.5	1
253	1fbp	-28.2	-43.0	14.8	2
254	1FJS	-58.3	-50.6	7.8	2
255	1fkb	-56.8	-59.3	2.5	1
256	1fkf	-55.4	-44.7	10.7	1
257	1fkg	-36.9	-41.5	4.6	1
258	1fkh	-47.7	-32.9	14.9	1
259	1fki	-41.0	-48.9	7.9	1
260	1fkl	-56.8	-56.7	0.1	1
261	1FKW	-29.6	-44.2	14.6	1
262	1FKX	-13.0	-46.1	33.0	1
263	1fl3	-39.8	-44.1	4.3	1
264	1fl6	-43.5	-38.9	4.6	3
265	1flr	-26.6	-63.0	36.4	4
266	1FO2	-27.5	-15.0	12.5	3
267	1FO3	-39.2	-23.2	16.0	1
268	1FPP	-46.9	-22.2	24.7	13
269	1fq4	-37.5	-54.3	16.8	6
270	1fq5	-49.2	-70.5	21.3	1
271	1fq6	-46.0	-57.3	11.3	3
272	1fq8	-35.3	-48.6	13.3	4
273	1frp	-68.4	-39.7	28.7	2
274	1FT4	-38.5	-12.0	26.5	14
275	1FTK	-28.3	-22.3	6.1	1
276	1ftl	-35.1	-48.1	13.0	2
277	1FVT	-42.3	-33.0	9.3	1
278	1G05	-49.8	-34.2	15.6	5
279	1g0n	-50.9	-37.7	13.2	2
280	1g0o	-45.9	-40.7	5.2	2
281	1g1d	-55.2	-27.2	28.0	12
282	1G2K	-46.6	-49.3	2.6	3
283	1G2M	-43.3	-55.7	12.3	1
284	1G35	-47.7	-49.4	1.8	2
285	1G36	-42.0	-43.6	1.6	1
286	1G3B	-33.7	-39.4	5.7	1
287	1g45	-50.6	-20.7	29.9	5
288	1g46	-51.5	-23.6	27.9	7
289	1g48	-49.2	-20.0	29.3	6
290	1G49	-45.7	-34.3	11.4	4
291	1g4j	-50.9	-32.7	18.2	3
292	1g4o	-48.3	-18.5	29.8	6
293	1g52	-55.8	-25.2	30.6	8
294	1g53	-52.9	-16.4	36.5	12
295	1g54	-51.6	-33.2	18.4	6
296	1g6n	-29.3	-43.7	14.4	1
297	1gaf	-48.9	-39.4	9.4	1
298	1GFW	-45.8	-38.8	7.0	2
299	1gic	-21.5	-22.9	1.4	1
300	1gpy	-26.8	-19.4	7.4	2
301	1gst	-27.4	-18.6	8.8	1
302	1GZV	-38.5	-7.7	30.8	8
303	1H0W	-28.6	-35.7	7.1	10
304	1H1H	-30.6	-33.1	2.5	12
305	1H4N	-28.8	-4.6	24.2	2
306	1H4W	-27.3	-37.8	10.5	2
307	1H6H	-31.1	-22.4	8.6	6
308	1H7A	-28.4	-9.6	18.9	1
309	1hbp	-41.9	-31.7	10.2	3
310	1hbv	-36.3	-39.5	3.2	5
311	1hdc	-34.2	-47.2	13.0	6
312	1hdt	-45.4	-55.0	9.6	1
313	1hef	-51.4	-38.7	12.6	13
314	1heg	-45.3	-24.0	21.3	4
315	1hew	-34.2	-40.6	6.4	7
316	1hfc	-31.3	-32.8	1.5	3
317	1HFS	-51.0	-51.7	0.7	1
318	1hge	-12.9	-5.3	7.7	4
319	1hgh	-16.3	-22.7	6.4	4
320	1hgi	-15.3	-13.0	2.3	2
321	1hgj	-9.7	-14.7	5.0	7
322	1HI3	-24.6	-31.6	7.0	10
323	1HI4	-26.3	-35.0	8.7	10
324	1HI5	-23.6	-39.7	16.0	5
325	1hih	-49.9	-45.5	4.4	3
326	1hiv	-52.7	-62.5	9.9	5
327	1hos	-48.8	-56.6	7.8	2
328	1HP5	-38.4	-36.7	1.7	1
329	1HPO	-54.0	-48.3	5.7	5
330	1hps	-54.0	-59.3	5.3	6
331	1hpv	-52.6	-52.3	0.3	1
332	1hpx	-66.1	-41.4	24.7	5
333	1hri	-24.8	-31.5	6.7	3
334	1hsg	-55.3	-58.6	3.3	1
335	1hsh	-55.3	-59.2	4.0	1
336	1hsl	-42.7	-25.9	16.8	1
337	1hte	-33.0	-30.3	2.7	11
338	1htf	-46.2	-45.1	1.2	1
339	1htg	-55.3	-58.2	2.9	1
340	1hti	-29.3	-10.3	19.0	2
341	1hvc	-64.1	-52.4	11.7	1
342	1hvi	-57.5	-59.1	1.6	1
343	1hvj	-59.7	-51.5	8.2	2
344	1hvk	-57.7	-52.7	5.1	1
345	1hvl	-51.4	-52.6	1.2	2
346	1hvr	-54.3	-66.0	11.7	1
347	1hvs	-59.0	-50.4	8.6	1
348	1hw8	-44.3	-37.3	7.0	2
349	1hw9	-46.2	-38.8	7.3	2
350	1hwi	-43.8	-43.1	0.7	1
351	1hwj	-46.4	-47.1	0.7	2
352	1hwk	-47.0	-51.8	4.8	1
353	1hwl	-48.1	-42.3	5.9	1
354	1HWR	-48.8	-34.8	14.0	1
355	1HXW	-63.4	-41.9	21.5	2
356	1hyt	-49.3	-28.3	20.9	2
357	1hyx	-45.2	-39.7	5.5	1
358	1hyy	-45.2	-47.6	2.4	1
359	1I1E	-29.4	-45.1	15.6	1
360	1I4D	-32.4	-32.2	0.2	1
361	1i8z	-52.1	-44.6	7.5	14
362	1i90	-52.0	-26.3	25.7	11
363	1i91	-52.3	-38.9	13.4	5
364	1i9l	-49.6	-20.1	29.5	4
365	1i9m	-49.6	-26.4	23.3	4
366	1i9n	-50.7	-21.2	29.5	9
367	1i9o	-49.3	-28.2	21.1	4
368	1i9p	-49.2	-19.3	29.9	8
369	1i9q	-49.2	-29.4	19.8	4
370	1ida	-49.6	-55.5	5.8	1
371	1idb	-46.6	-57.1	10.5	2
372	1if8	-56.4	-30.1	26.3	8
373	1igj	-58.5	-49.8	8.8	6
374	1II5	-38.8	-15.0	23.7	4
375	1IIG	-9.2	-2.9	6.3	2
376	1IIH	-16.9	-11.1	5.8	1
377	1IJR	-31.9	-32.0	0.2	2
378	1imb	-24.0	-12.5	11.5	3
379	1inc	-45.7	-25.4	20.3	11
380	1ivb	-17.6	-40.6	23.1	1
381	1ivd	-17.8	-39.9	22.0	1
382	1ivf	-28.2	-32.0	3.8	1
383	1j14	-26.3	-39.2	13.0	1
384	1j15	-22.5	-38.1	15.6	1
385	1j16	-22.5	-37.9	15.4	1
386	1j17	-30.5	-52.7	22.1	1
387	1jan	-27.6	-18.6	9.0	6
388	1jao	-33.8	-30.6	3.2	4
389	1jap	-27.0	-21.9	5.1	4
390	1jet	-42.4	-41.9	0.6	1
391	1jeu	-39.9	-53.0	13.1	2
392	1jev	-40.3	-54.6	14.2	2
393	1JGL	-51.0	-52.2	1.2	1
394	1JII	-52.7	-33.1	19.6	12
395	1JIJ	-49.9	-42.2	7.7	1
396	1JIK	-56.8	-47.0	9.9	1
397	1JIL	-49.2	-34.9	14.3	1
398	1JJ9	-33.8	-39.8	6.0	6
399	1JMG	-35.6	-23.8	11.8	12
400	1JMI	-35.5	-24.7	10.8	2
401	1JN4	-29.0	-52.2	23.2	1
402	1JT1	-19.9	-18.8	1.1	4
403	1JWT	-46.0	-43.3	2.7	3
404	1JZS	-38.7	-49.1	10.4	5
405	1K1I	-38.5	-36.6	1.9	1
406	1K1J	-44.2	-46.2	2.0	1
407	1K1L	-40.4	-49.3	8.9	1
408	1K1M	-43.3	-46.5	3.2	1
409	1K1N	-39.9	-29.6	10.3	1
410	1K3T	-24.6	-34.3	9.7	14
411	1K4G	-34.3	-38.8	4.5	3
412	1K4H	-30.0	-33.0	3.1	1
413	1K6C	-43.8	-64.7	20.9	1
414	1K6P	-43.1	-66.3	23.2	1
415	1K6T	-44.6	-54.9	10.2	2
416	1K6V	-40.5	-64.5	24.0	1
417	1KAK	-26.9	-44.8	18.0	5
418	1KAV	-34.1	-42.7	8.5	5
419	1KC7	-32.4	-23.8	8.6	1
420	1KDK	-53.0	-48.3	4.7	2
421	1KE5	-36.6	-37.9	1.3	2
422	1KE6	-47.2	-35.5	11.6	2
423	1KE7	-48.3	-46.2	2.1	2
424	1KE8	-35.1	-35.8	0.7	1
425	1kel	-41.6	-39.5	2.1	1
426	1kn2	-44.4	-41.7	2.7	1
427	1kn4	-42.7	-43.1	0.4	2
428	1kno	-34.9	-30.9	4.0	4
429	1KV1	-34.8	-24.7	10.1	4
430	1KV2	-58.6	-53.8	4.8	1
431	1kwq	-53.9	-27.7	26.2	4
432	1KWR	-38.7	-27.0	11.7	1
433	1KXP	-52.7	-43.2	9.5	1
434	1KZN	-52.3	-35.0	17.2	2
435	1l82	-22.5	2.6	25.1	4
436	1l83	-19.9	-14.4	5.5	1
437	1l86	-27.7	6.5	34.2	1
438	1l87	-19.2	4.4	23.6	2
439	1LBF	-46.0	-34.2	11.9	4
440	1LBL	-46.0	-28.9	17.1	1
441	1lcp	-37.9	-24.3	13.5	2
442	1ldm	-30.8	-16.0	14.8	1
443	1lgr	-17.5	-38.2	20.7	9
444	1LHW	-47.8	-51.0	3.2	1
445	1LKE	-44.0	-58.8	14.7	1
446	1lkk	-39.1	-56.5	17.4	6
447	1LNM	-51.0	-60.4	9.4	1
448	1LOR	-64.8	-35.1	29.7	1
449	1LPK	-44.2	-58.9	14.7	2
450	1LQD	-47.1	-45.8	1.3	1
451	1lyb	-65.2	-37.3	27.8	3
452	1LYX	-26.6	-6.6	20.0	2
453	1M13	-44.3	-46.3	2.0	1
454	1M2Q	-35.7	-48.8	13.0	1
455	1M2R	-37.8	-49.5	11.7	1
456	1M5C	-36.9	-36.9	0.0	1
457	1M5D	-29.5	-33.8	4.3	1
458	1M74	-41.0	-42.3	1.3	14
459	1M7Q	-50.3	-41.8	8.5	5
460	1M83	-19.9	-55.5	35.6	1
461	1MAI	-39.1	-23.1	16.1	5
462	1mcb	-27.6	-38.0	10.4	1
463	1mcf	-29.4	-33.7	4.4	9
464	1mcj	-21.6	-34.7	13.2	8
465	1mcq	-12.6	-25.9	13.2	5
466	1mcr	-18.0	-23.4	5.3	3
467	1mcs	-27.6	-50.1	22.4	2
468	1mdq	-29.8	-33.7	3.8	2
469	1mdr	-22.5	-20.3	2.3	2
470	1ME3	-42.1	-35.7	6.4	8
471	1ME4	-40.0	-10.9	29.2	4
472	1MES	-45.1	-50.8	5.7	3
473	1MET	-55.0	-51.2	3.9	2
474	1MEU	-35.7	-50.6	14.9	2
475	1mfc	-30.2	-40.1	9.8	5
476	1mfe	-30.3	-37.1	6.8	1
477	1MJ7	-48.9	-37.3	11.6	2
478	1mmp	-35.5	-27.8	7.7	2
479	1mmq	-51.4	-36.6	14.8	1
480	1mmr	-31.6	-39.7	8.1	2
481	1mnc	-51.4	-37.4	13.9	6
482	1MQ5	-52.7	-46.4	6.3	2
483	1MQ6	-65.3	-50.2	15.2	4
484	1MQH	-38.2	-31.8	6.4	2
485	1MQI	-44.7	-29.6	15.1	1
486	1MQJ	-31.2	-28.7	2.5	1
487	1mrk	-25.8	-27.3	1.4	1
488	1MRN	-26.5	-32.2	5.7	14
489	1MRS	-23.2	-32.3	9.1	1
490	1MRW	-56.8	-38.9	17.9	2
491	1MRX	-42.5	-41.2	1.3	1
492	1MS6	-55.8	-26.1	29.6	3
493	1MSM	-61.4	-48.1	13.3	1
494	1MSN	-53.3	-50.9	2.4	2
495	1N1T	-22.6	-28.7	6.1	7
496	1N1V	-22.6	-32.2	9.6	7
497	1N2V	-23.9	-22.8	1.1	5
498	1N3W	-40.8	-36.3	4.4	1
499	1N4K	-58.8	-28.1	30.7	2
500	1N51	-28.4	-38.8	10.4	1
501	1NAV	-44.5	-48.6	4.1	1
502	1NAX	-52.5	-50.8	1.6	1
503	1NC6	-46.9	-39.1	7.8	2
504	1NC9	-65.5	-40.1	25.4	2
505	1nco	-44.3	-25.2	19.1	1
506	1NDW	-30.6	-25.4	5.2	1
507	1NDY	-36.1	-21.7	14.4	3
508	1NDZ	-47.5	-48.3	0.8	1
509	1NFW	-52.5	-42.2	10.2	2
510	1ngp	-32.5	-31.4	1.1	2
511	1nhu	-33.1	-33.5	0.4	3
512	1nhv	-33.1	-42.7	9.6	7
513	1NJA	-37.0	-27.3	9.6	2
514	1NJB	-37.6	-25.9	11.7	7
515	1NJC	-32.5	-28.3	4.2	1
516	1NJD	-32.6	-26.4	6.2	4
517	1NJE	-22.2	-27.7	5.5	1
518	1NL9	-34.9	-41.4	6.4	5
519	1NLI	-21.0	-15.7	5.3	4
520	1nnb	-22.8	-34.6	11.7	2
521	1NNK	-32.0	-35.2	3.3	1
522	1NO6	-43.4	-38.6	4.8	7
523	1NOX	-41.3	-30.8	10.5	6
524	1NQC	-42.8	-14.5	28.3	4
525	1nsc	-17.1	-28.9	11.8	1
526	1nvq	-48.3	-63.8	15.5	1
527	1nvr	-47.4	-59.9	12.4	1
528	1nvs	-45.8	-50.3	4.5	2
529	1NW5	-30.5	-40.4	9.8	3
530	1NW7	-29.8	-27.9	2.0	3
531	1O1S	-42.8	-37.6	5.3	1
532	1O2H	-36.1	-54.6	18.5	1
533	1O2J	-40.5	-45.5	5.0	1
534	1O2K	-40.5	-47.1	6.6	2
535	1O2N	-35.7	-53.3	17.6	1
536	1O2O	-37.2	-45.5	8.3	2
537	1O2P	-28.4	-48.2	19.8	1
538	1O2Q	-45.0	-49.4	4.4	1
539	1O2R	-30.5	-49.1	18.6	2
540	1O2S	-32.0	-44.2	12.1	9
541	1O2T	-40.3	-50.6	10.3	5
542	1O2U	-34.3	-42.6	8.3	2
543	1O2V	-34.3	-48.4	14.1	10
544	1O2W	-34.3	-44.2	9.9	1
545	1O2X	-34.3	-43.9	9.6	1
546	1O2Y	-34.3	-47.8	13.5	2
547	1O2Z	-35.8	-48.6	12.9	2
548	1O30	-39.7	-47.6	8.0	3
549	1O32	-33.7	-49.7	16.0	5
550	1O33	-33.7	-49.7	16.0	5
551	1O34	-33.7	-46.6	12.9	7
552	1O35	-29.3	-44.4	15.1	2
553	1O36	-34.9	-50.7	15.8	5
554	1O37	-40.0	-48.3	8.4	1
555	1O38	-40.0	-47.4	7.4	1
556	1O39	-41.8	-48.6	6.8	2
557	1O3B	-41.8	-49.2	7.5	3
558	1O3C	-31.1	-49.0	17.9	3
559	1O3D	-41.8	-50.5	8.7	1
560	1O3E	-46.6	-47.1	0.5	4
561	1O3F	-46.6	-47.5	0.9	2
562	1O3G	-46.6	-47.0	0.4	2
563	1O3H	-42.8	-46.6	3.8	1
564	1O3I	-42.8	-52.4	9.6	1
565	1O3J	-39.7	-51.4	11.7	1
566	1O3K	-39.7	-51.0	11.3	1
567	1O3L	-38.3	-44.4	6.1	1
568	1O41	-17.8	-20.2	2.3	2
569	1O4D	-20.6	-21.0	0.4	1
570	1O4E	-19.3	-21.1	1.7	1
571	1O4H	-14.3	-22.2	7.8	3
572	1O4I	-15.5	-15.1	0.4	2
573	1O4K	-17.1	-14.6	2.6	4
574	1O4M	-8.2	-19.9	11.7	2
575	1O4N	-8.2	-23.0	14.8	1
576	1O4P	-15.2	-24.6	9.4	3
577	1O4Q	-14.6	-28.4	13.8	1
578	1O4R	-14.1	-32.2	18.1	1
579	1O5R	-47.6	-39.8	7.8	1
580	1o9f	-44.3	-46.6	2.3	8
581	1ODY	-47.4	-49.8	2.4	3
582	1OHR	-51.0	-49.3	1.7	1
583	1OIQ	-32.4	-38.7	6.3	8
584	1OIT	-49.9	-43.3	6.6	2
585	1okl	-34.4	-35.4	1.0	4
586	1okm	-33.2	-17.2	16.0	2
587	1ola	-40.0	-40.7	0.8	2
588	1ONH	-48.1	-34.9	13.2	10
589	1ONZ	-29.9	-34.5	4.6	6
590	1OQ5	-45.0	-27.0	18.0	1
591	1ORK	-51.6	-31.2	20.4	4
592	1OS5	-40.1	-30.6	9.5	12
593	1OSS	-28.0	-38.1	10.0	2
594	1OVE	-53.5	-54.6	1.1	1
595	1OWD	-48.0	-37.9	10.2	2
596	1OWE	-36.3	-48.0	11.6	1
597	1OWH	-43.3	-41.8	1.5	1
598	1OWI	-40.9	-42.6	1.7	2
599	1OWJ	-42.9	-45.7	2.8	1
600	1OWK	-44.7	-50.5	5.8	3
601	1OZ1	-48.2	-37.2	10.9	3
602	1P1N	-39.8	-26.2	13.6	1
603	1P1O	-33.7	-26.9	6.9	3
604	1P2A	-46.4	-46.4	0.0	1
605	1P6D	-17.2	-23.6	6.4	1
606	1P6E	-17.1	-38.8	21.7	3
607	1P9P	-42.0	-44.5	2.6	1
608	1PB8	-30.2	-16.0	14.2	1
609	1PB9	-21.2	-29.6	8.4	2
610	1pdz	-21.1	-17.3	3.8	4
611	1PF7	-59.4	-37.9	21.5	1
612	1PFY	-47.8	-32.6	15.1	2
613	1pgp	-32.5	-28.4	4.1	12
614	1phh	-43.0	-25.8	17.2	1
615	1PMN	-47.7	-42.6	5.2	2
616	1PMU	-36.5	-49.8	13.3	3
617	1PMV	-40.0	-41.5	1.5	1
618	1pnl	-23.5	-17.4	6.0	1
619	1ppc	-36.9	-48.0	11.1	2
620	1pph	-35.5	-37.3	1.8	1
621	1ppk	-44.8	-30.4	14.4	2
622	1ppl	-50.0	-33.1	16.9	1
623	1ppm	-33.9	-45.8	11.8	3
624	1PRO	-66.2	-65.9	0.3	1
625	1pso	-59.0	-47.9	11.1	5
626	1PWY	-23.7	-38.1	14.4	2
627	1PXI	-27.9	-26.8	1.2	10
628	1PXJ	-28.6	-31.6	2.9	5
629	1PXL	-35.4	-35.5	0.1	4
630	1PXM	-42.3	-37.5	4.8	3
631	1PXN	-41.9	-32.4	9.5	2
632	1PXP	-39.0	-40.3	1.3	12
633	1PY5	-42.7	-45.4	2.7	1
634	1PYE	-38.0	-47.2	9.1	2
635	1Q1M	-30.2	-42.6	12.4	1
636	1Q4W	-37.8	-38.5	0.6	2
637	1Q63	-34.3	-45.2	10.9	2
638	1Q65	-32.0	-34.8	2.8	3
639	1Q66	-33.8	-40.4	6.6	4
640	1Q6K	-44.4	-18.9	25.5	5
641	1Q91	-24.3	-45.9	21.6	2
642	1QAN	-26.2	-33.0	6.8	13
643	1QAQ	-27.8	-52.9	25.1	3
644	1QBN	-34.3	-51.9	17.6	6
645	1QBO	-45.4	-51.6	6.2	2
646	1QBR	-61.9	-62.3	0.4	1
647	1qbt	-60.6	-67.2	6.6	2
648	1qbu	-58.4	-55.9	2.5	1
649	1QCP	-44.1	-35.4	8.7	1
650	1qf0	-43.2	-41.8	1.4	1
651	1qf1	-42.8	-32.6	10.2	1
652	1qhy	-21.7	-9.3	12.4	4
653	1QI0	-13.7	-9.9	3.9	11
654	1qka	-34.6	-53.2	18.5	1
655	1qkb	-43.0	-45.9	2.9	1
656	1ql7	-28.5	-47.3	18.8	1
657	1ql8	-28.5	-39.4	10.9	9
658	1ql9	-31.3	-51.6	20.3	1
659	1QQ9	-12.1	-10.9	1.1	1
660	1QS4	-33.0	-31.8	1.2	9
661	1QXL	-46.6	-39.3	7.4	1
662	1QXW	-30.2	-23.8	6.4	4
663	1QXY	-28.1	-21.7	6.4	3
664	1QXZ	-27.7	-26.7	1.0	2
665	1r08	-41.2	-44.3	3.1	1
666	1R0P	-46.9	-64.1	17.2	1
667	1R58	-40.8	-18.7	22.1	5
668	1R5G	-44.1	-27.8	16.3	2
669	1R5H	-39.5	-41.2	1.7	4
670	1R5Y	-37.8	-34.4	3.4	3
671	1rbp	-38.3	-41.4	3.1	1
672	1RE1	-30.5	-19.4	11.1	1
673	1rgk	-24.6	-23.1	1.5	8
674	1rgl	-25.3	-20.4	4.9	2
675	1RHU	-49.9	-39.9	10.0	1
676	1RM8	-52.7	-19.4	33.3	1
677	1rne	-50.9	-58.5	7.6	6
678	1rnt	-29.6	-37.3	7.8	3
679	1rpa	-34.2	-19.1	15.1	2
680	1RPJ	-38.0	-23.5	14.4	1
681	1RQL	-16.1	-23.2	7.1	1
682	1RRI	-34.1	-23.1	11.0	1
683	1RRW	-26.7	-16.2	10.5	5
684	1RRY	-24.0	-12.4	11.6	1
685	1RS2	-25.2	-22.4	2.8	5
686	1RS4	-42.0	-15.1	26.9	7
687	1RSI	-25.9	-21.2	4.7	1
688	1rus	-18.0	-6.9	11.2	1
689	1RV6	-38.4	0.5	38.9	8
690	1RXP	-41.8	-20.5	21.3	1
691	1RZY	-34.6	-23.6	10.9	5
692	1S38	-30.2	-39.4	9.2	1
693	1S39	-37.8	-30.9	6.9	1
694	1sbp	-39.5	-20.5	19.0	4
695	1SC8	-43.6	-26.9	16.7	3
696	1SDT	-54.3	-62.1	7.8	1
697	1SDU	-59.0	-62.6	3.6	1
698	1SDV	-51.2	-57.2	6.0	1
699	1SGU	-31.5	-51.8	20.4	1
700	1SJ0	-49.9	-61.7	11.8	1
701	1sln	-37.9	-34.4	3.5	5
702	1snc	-39.2	-35.5	3.7	10
703	1SNK	-56.2	-16.1	40.1	8
704	1SQA	-53.9	-46.4	7.6	1
705	1SQO	-43.7	-43.4	0.2	1
706	1SQT	-36.3	-54.6	18.3	1
707	1sre	-22.8	-35.3	12.5	2
708	1sta	-30.5	-40.3	9.8	1
709	1stc	-47.7	-62.6	14.9	1
710	1stp	-71.5	-25.2	46.3	1
711	1SWI	-18.1	-26.7	8.5	1
712	1T48	-20.2	-57.8	37.5	3
713	1T4J	-29.9	-52.3	22.5	1
714	1TFQ	-36.0	-19.0	17.1	4
715	1tha	-31.3	-12.9	18.4	4
716	1thl	-36.6	-30.7	5.9	1
717	1TLO	-23.4	-18.1	5.3	8
718	1tlp	-43.1	-45.0	1.9	1
719	1tmn	-41.7	-40.8	0.8	2
720	1tmt	-35.6	-47.1	11.5	2
721	1tng	-16.8	-27.7	10.9	1
722	1tnh	-19.2	-32.2	13.0	1
723	1tni	-9.7	-18.4	8.7	1
724	1tnj	-11.2	-26.1	14.9	1
725	1tnk	-8.5	-25.1	16.6	1
726	1tnl	-11.0	-32.1	21.1	1
727	1TOU	-35.1	-24.4	10.7	3
728	1TOW	-36.6	-25.4	11.1	3
729	1tph	-13.0	-15.5	2.5	2
730	1TSL	-36.1	-39.7	3.6	9
731	1TSM	-35.1	-43.6	8.5	9
732	1TTM	-43.0	-37.5	5.6	4
733	1TV6	-31.6	-58.6	27.0	4
734	1TVR	-43.8	-38.7	5.1	2
735	1TXR	-45.4	-34.4	11.0	3
736	1U59	-42.5	-59.7	17.2	2
737	1UDT	-47.9	-50.7	2.8	3
738	1UHO	-54.5	-51.5	3.0	4
739	1UIO	-25.5	-42.6	17.2	1
740	1UJ5	-17.9	-21.4	3.6	4
741	1ulb	-11.7	-29.8	18.1	1
742	1UML	-44.1	-44.7	0.6	1
743	1UOM	-45.2	-60.0	14.8	2
744	1UOU	-45.1	-34.7	10.4	4
745	1URG	-34.1	-40.0	5.9	1
746	1USN	-45.4	-21.4	24.0	2
747	1UTJ	-22.5	-24.8	2.3	3
748	1UTL	-14.5	-24.0	9.6	1
749	1UTM	-17.6	-28.1	10.4	1
750	1UTO	-13.3	-27.6	14.3	2
751	1UTP	-8.5	-22.0	13.5	5
752	1uu3	-35.8	-51.3	15.5	1
753	1uu7	-28.4	-42.5	14.1	1
754	1uu8	-29.5	-47.8	18.3	2
755	1uu9	-31.6	-47.0	15.4	1
756	1UV5	-48.6	-41.5	7.1	9
757	1uvr	-35.1	-42.9	7.8	2
758	1uvs	-30.8	-32.5	1.7	2
759	1uvt	-43.6	-40.7	2.9	1
760	1UWB	-48.8	-38.3	10.6	1
761	1UY6	-21.7	-37.0	15.3	11
762	1UY7	-21.7	-36.7	15.0	4
763	1UY8	-24.2	-40.5	16.3	5
764	1UY9	-28.2	-39.2	11.0	7
765	1UYC	-25.7	-25.2	0.5	6
766	1UYD	-21.7	-31.9	10.2	2
767	1UYE	-21.7	-39.6	17.9	6
768	1UYF	-26.5	-41.4	14.9	2
769	1UYG	-25.0	-36.5	11.4	11
770	1UYH	-28.4	-34.4	6.0	6
771	1UYI	-31.6	-28.2	3.4	5
772	1UYK	-27.9	-45.0	17.1	9
773	1V2J	-19.0	-36.2	17.2	1
774	1V2K	-36.2	-57.7	21.5	1
775	1V2L	-25.1	-36.2	11.1	4
776	1V2M	-25.1	-37.2	12.0	2
777	1V2N	-34.6	-50.5	16.0	4
778	1V2O	-27.7	-36.0	8.2	2
779	1V2P	-27.7	-33.0	5.3	1
780	1V2Q	-24.2	-29.5	5.3	1
781	1V2R	-20.8	-36.3	15.5	5
782	1V2S	-24.4	-36.1	11.7	3
783	1V2T	-27.6	-33.1	5.6	2
784	1V2U	-19.7	-35.6	15.9	2
785	1V2V	-19.7	-35.9	16.2	2
786	1V2W	-23.5	-28.7	5.2	1
787	1V3X	-44.6	-55.9	11.2	1
788	1V48	-45.7	-27.6	18.0	1
789	1V78	-46.6	-36.0	10.6	1
790	1V79	-46.2	-30.1	16.1	1
791	1V7A	-46.9	-33.1	13.8	1
792	1val	-22.2	-22.1	0.1	7
793	1vam	-26.3	-21.6	4.7	7
794	1VFN	-32.8	-28.6	4.2	6
795	1VJY	-44.7	-40.6	4.2	1
796	1VOT	-38.7	-48.7	10.0	1
797	1VPO	-55.8	-49.4	6.4	1
798	1VYZ	-38.3	-30.3	8.0	2
799	1w51	-52.7	-56.6	3.9	1
800	1W5V	-47.7	-57.8	10.1	2
801	1W5W	-51.5	-61.5	9.9	1
802	1W5X	-49.2	-62.6	13.4	2
803	1W5Y	-52.3	-58.3	6.1	2
804	1W8L	-2.9	-18.2	15.3	10

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Small Molecules: Hit identification

Small Molecules: Hit-to-Lead optimization

Small Molecules: physicochemical properties

Small Molecules: ADME

Small Molecules: Toxicity

Small Molecules: Selectivity

Antibodies: Humanization and Optimization

Protein Modeling. Discovery

Protein Modeling: HERG binding

Protein Modeling: Albumin binding

NEW!Rediscover blockbuster drugs with quantum software!

Comparison of the experimental free binding energy and those found by Quantum 3.2 docking algorithm.